AMBER Archive (2007)

Subject: RE: AMBER: Running Gaussian to get .out files

From: Steve Spronk (spronk_at_umich.edu)
Date: Thu Aug 23 2007 - 08:05:25 CDT

Hi Lili,

 

Gaussian can be run like this:

 

$ g03 < inputfile > outputfile &

 

Also, you could consider obtaining resp charges using the program RED. I
have had a lot of success with it. It automates the execution of Gaussian
and the program resp, and you don't have to deal with any of the file
conversions yourself.

 

Steve

 

  _____

From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Lili Peng
Sent: Wednesday, August 22, 2007 4:27 PM
To: amber_at_scripps.edu
Subject: AMBER: Running Gaussian to get .out files

 

Hi,

I am trying to do the Antechamber tutorial on non-standard amino acid
residues (http://amber.scripps.edu/antechamber/pro4.html), and I am stuck on
Step 3: Run gaussian to get two output files. Does anyone know how I go
about getting .out files from my .gau files?

Thanks in advance,
Lili

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu